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Superabundant vacancies in a metal-hydrogen system: Monte Carlo simulations

Abstract : An equilibrium Monte Carlo simulation capable of treating superabundant vacancy formation and ordering in metal-hydrogen systems (M-H) is developed. It combines lattice site occupations and continuous degrees of freedom which enables one to perform insertion/removal moves and hydrogen-vacancy cluster moves while the position of the particles are sampled. The bulk phase diagram in (μM,NH,V,T) ensemble is estimated for concentrations lower than 1  at. %. Within the framework of an EAM Al-H potential, ordering of superabundant vacancies in the shape of chains and platelets is reported at room temperature.
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Contributor : Pierre Charles Pinoli Connect in order to contact the contributor
Submitted on : Monday, July 26, 2010 - 9:41:00 AM
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Döme Tanguy, Michel Mareschal. Superabundant vacancies in a metal-hydrogen system: Monte Carlo simulations. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2005, 72 (17), pp.174116. ⟨10.1103/PhysRevB.72.174116⟩. ⟨emse-00505750⟩



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